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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -4.5476 -5.5171 -4.22 2.8193 5.441 2.1616 -4.9749 3.8435 5.7053 0.5481 3.2957 -3.9774 -6.3689 -4.3019 -6.7271 -5.7286 -3.0463 4.9828 4.6352 -3.0419 3.8338 3.7425 -1.8498 2.4313 5.0347 -0.6488 2.863 -1.841 2.1198 4.337 -0.6445 -4.3052 1.8436 1.394 0.8174 0.0864 -0.1952 -3.9975 -2.9639 -7.0712 -6.4535 -3.5945 -4.1814 -6.7356 -7.7366 -5.9621 -5.8159 5.5635 4.0774 5.5551 -1.8347 6.6219 2.3936 3.3491 -1.8192 5.3413 0.2433 -4.8235 -4.9705 -4.0944 3.3777 0.4508 1.5936 0.5967 -0.7182 -1.2188 1.5179 2.3022 1.83 0.135 2.2077 1.9311 -0.1387 1.473 0.2572 2.0992 -1.7439 -1.0916 -0.4653 -2.509 -1.8735 -2.9014 1.5077 -0.4832 -1.8842 1.2099 -1.8792 0.3858 1.8042 -2.0875 1.4097 1.8028 2.5109 1.2088 -1.9976 -1.6705 1.5051 0.8875 2.1471 -2.3449 -2.1527 -2.5023 -2.4073 -1.0338 -0.8585 0.241 -0.3836 -3.2159 -2.5765 -1.9067 -2.1306 -3.8903 -2.9747 -0.4764 -2.408 -2.459 2.0379 -0.008 2.676 3.4413 0.9783 -1.482 1.4823 0.0263 1.7538 0.6165 -1.6293 2.3029 -2.4232 -2.0766 -2.699 -2.5296 -0.6567 0.0765 -2.0309 -2.5937 0.5735 1.3815 -0.5506 -0.9758 -0.6744 -0.3242 2.2091 -1.1209 -0.9726 -0.6605 -0.509 -1.034 0.2714 -1.6775 -1.2181 1.6342 0.0598 -1.8301 -0.3815 0.1814 -0.2613 0.3282 -0.8477 2.344 1.5397 1.3233 1.691 2.363 0.2166 -0.7368 2.0277 -0.2631 1.0983 -2.2155 -0.7877 -0.5178 -2.0623 -1.1081 0.4282 0.5878 -0.8482 -0.6245 -2.1249 -2.6042 -2.0033 -1.0498 -1.4427 -0.3276 -1.8222 -0.5349 3.406 1.6764 2.3072 1.9373 2.4086 3.405 3.2099 -1.3163 -1.8015 3.0871 -0.9666 1.4435 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0310E8A500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 67.2577 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.159 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11007060 377 18264784331694497172 11796584 16 18201159871281827149 12156800 1 17484204769137823130 12645989 146 17981052916869610382 1361 2 17968939836966627117 13617811 41 17822846602593531597 14040221 299 18201723964018589239 14840074 17 18338528421823620377 15001296 14 18268986665019429071 15082195 135 18342453699541085455 15297060 5 17774728549845333051 15721738 202 17632864147965274523 15799311 1 18340776966241908385 15968369 153 18127681832980339083 17492 54 18261401044015256106 17909252 39 17917715729116799522 20511986 3 18188199919351009695 20775438 99 18410298017025278594 22393880 68 18410853252874005885 3298306 158 17895205389191394672 4112364 45 13118294676030968021 439807 62 18410292532425225711 463206 1 18408608037150291649 508706 21 17822303395765914675 513532 50 17773588511211795250 6669772 16 17629185293823136912 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 711.04 14.88 3.79 2.17 9.9 0.76 0.61 2.24 -5.72 0.56 0.19 -0.32 0.03 -1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1533.689 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 393 Conformer RMSD 7 2011.04.04 1.6 Diverse Conformer ID List 6 2012.02.08 1 6 65 60 77 55 90 7 43 92 69 96 24 113 86 88 101 114 45 85 103 87 105 10 17 56 116 70 27 41 89 58 102 94 95 112 99 122 119 98 5 28 32 64 107 20 66 26 93 118 46 51 39 74 104 109 15 23 33 84 3 76 100 117 16 50 22 115 48 29 123 62 52 120 68 49 72 121 14 111 81 31 44 54 8 4 38 37 19 61 83 79 21 34 73 82 59 25 18 9 40 67 57 71 80 12 30 75 53 35 13 42 78 47 97 36 106 110 11 63 2 108 91 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 1.45 10 -0.55 11 0.03 12 0.36 13 0.36 17 -0.01 18 0.36 19 0.18 2 -0.65 20 -0.14 21 -0.18 22 0.57 23 -0.15 25 0.69 26 0.12 27 0.36 28 -0.15 29 -0.15 3 -0.65 30 -0.3 31 -0.15 32 0.14 33 0.57 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 5 -0.57 51 0.15 52 0.37 55 0.15 56 0.15 57 0.15 6 -0.57 61 0.27 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.85 8 -0.42 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 11 21 24 29 30 rings 5 8 9 18 22 25 rings 6 17 20 23 26 28 31 rings 6 24 29 34 35 36 37 rings 6 7 12 13 14 15 16 rings 37 1 1 0 0 0 0 0 1 12